3-フルオロ-4-ニトロアニソール

3-Fluoro-4-nitroanisole

HCID 565654CAS 446-38-8

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc([N+](=O)[O-])c(F)c1
InChIKey: PLEJCMKVJYUUBA-UHFFFAOYSA-N
分子式: C7H6FNO3
平均分子量: 171.13 g/mol
単同位体質量: 171.03317127

名称と識別子

優先名称: 3-Fluoro-4-nitroanisole
IUPAC: 2-fluoro-4-methoxy-1-nitrobenzene
現地名: 3-フルオロ-4-ニトロアニソール
英語名: 3-Fluoro-4-nitroanisole
分子式: C7H6FNO3
分子量: 171.13

名称と別名

3-Fluoro-4-nitroanisole446-38-8DTXSID10340560RefChem:279446DTXCID30291641695-695-62-Fluoro-4-methoxy-1-nitrobenzene2-fluoro-4-methoxy-1-nitro-benzeneMFCD04115632SCHEMBL6520SCHEMBL19058467Nitrobenzene,-2-fluoro,-4-methoxy

名称をさらに表示

3-フルオロ-4-ニトロアニソール2-フルオロ-4-メトキシ-1-ニトロベンゼン1-ニトロ-2-フルオロ-4-メトキシベンゼンAnisole, 3-fluoro-4-nitro-3-Fluoro-4-nitroanisole 98%3-Fluor-4-nitrophenylmethyletherBenzene, 2-fluoro-4-methoxy-1-nitro-2-FLUORO-4-(METHOXY-D3)-1-NITROBENZENE5-Fluoro3-Fluoro-4-nitroanisole-2-nitrotoluene2-Fluoro-4-methoxynitrobenzene[3-Fluoro-4-nitroanisole

AC-3806F12912-Fluoro-4-methoxynitrobenzene4-Methoxy-2-fluoro-1-nitrobenzene3-Fluoro-4-nitrophenyl methyl ether[4S-(4alpha,4aalph3-fluoro-4-nitroanisol3-fluoro-4-nitro-anisol

データベース識別子

CAS: 446-38-8
PubChem CID: 565654
DTXSID: DTXSID10340560
EC Number: 695-695-6
Nikkaji: J1.701.634B

物性

構造計算による物性

XLogP: 1.9
極性表面積: 55.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 171

物理化学的性質

融点: 57.3 · 57.3
沸点: 264.5 · 264.5±20.0 °C(Predicted)
比重(密度): 1.321 · 1.321±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Sealed in dry,2-8°C
外見: crystalline solid
色: Off-white
InChI: InChI=1S/C7H6FNO3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
InChIKey: PLEJCMKVJYUUBA-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=CC=C(OC)C=C1F

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (90.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (90.5%)

安全データ

wgk: WGK 3
ridadr: 3261
hs_code: 2909309090
risk_code: 34
hazard_code: Xi,C
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: Ⅱ
Hazard Classifications: Aquatic Chronic 3Eye Dam. 1Skin Corr. 1BSTOT SE 3
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

使用3-Fluoro-4-nitroanisole is synthesizing new antiseptic-germicide, sterilant, and the important organic fluoride-containing intermediate of liquid crystal material.